(4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 384409
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(cc3)F)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cn1)F)C
• InChI: InChI=1S/C19H26FN3O2/c1-13(2)7-10-23-17-8-9-22(12-14(17)3-6-18(23)24)19(25)16-5-4-15(20)11-21-16/h4-5,11,13-14,17H,3,6-10,12H2,1-2H3/t14-,17+/m0/s1
• InChIKey: JWRLTDFUNGJZJC-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-fluoro-2-pyridinyl)carbonyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.718301
• LogD (pH = 7.4): 1.7183015
• Log P: 1.7183015
• Molar Refractivity: 93.4019 cm^3
• Polarizability: 35.660366 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -3.27
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4